N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine

C19H21ClFN3OS — CID 121429610

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
SMILESCN(CCOC(c1cccs1)c1ccnn1C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFN3OS/c1-23(13-14-5-6-15(20)12-16(14)21)9-10-25-19(18-4-3-11-26-18)17-7-8-22-24(17)2/h3-8,11-12,19H,9-10,13H2,1-2H3
InChIKeyCOCUYEUFTUSRAP-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.51
Rot. Bonds8

About N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine

N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine (PubChem CID 121429610) has the molecular formula C19H21ClFN3OS and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
PubChem CID121429610
Molecular FormulaC19H21ClFN3OS
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
SMILESCN(CCOC(c1cccs1)c1ccnn1C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFN3OS/c1-23(13-14-5-6-15(20)12-16(14)21)9-10-25-19(18-4-3-11-26-18)17-7-8-22-24(17)2/h3-8,11-12,19H,9-10,13H2,1-2H3
InChIKeyCOCUYEUFTUSRAP-UHFFFAOYSA-N
XLogP4.51
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine (CID 121429610) is N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine is CN(CCOC(c1cccs1)c1ccnn1C)Cc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The InChIKey is COCUYEUFTUSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3OS/c1-23(13-14-5-6-15(20)12-16(14)21)9-10-25-19(18-4-3-11-26-18)17-7-8-22-24(17)2/h3-8,11-12,19H,9-10,13H2,1-2H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine has a molecular weight of 393.92 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine is sourced from PubChem (CID 121429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).